[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methanamine

• ChemBase ID: 803351
• Molecular Formular: C9H7F3N2O
• Molecular Mass: 216.1598896
• Monoisotopic Mass: 216.05104751
• SMILES: C(N)c1oc2c(n1)cc(cc2)C(F)(F)F
• Canonical SMILES: NCc1oc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-7-6(3-5)14-8(4-13)15-7/h1-3H,4,13H2
• InChIKey: XSHLRKWXPLTSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methanamine
• Synonyms: 1-[5-(TRIFLUOROMETHYL)-1,3-BENZOXAZOL-2-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37260085
• LogD (pH = 7.4): 1.1491457
• Log P: 1.3966488
• Molar Refractivity: 46.4972 cm^3
• Polarizability: 18.310198 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%